From 1ef78b7373387dd508e11a27b5134dabe4e63a83 Mon Sep 17 00:00:00 2001 From: carlocamilloni <carlo.camilloni@gmail.com> Date: Sat, 8 Dec 2018 17:51:02 +0100 Subject: [PATCH] rt-rj: again --- regtest/isdb/rt-jcouplings/COLVAR.reference | 7 +- regtest/isdb/rt-jcouplings/config | 2 +- .../isdb/rt-jcouplings/deriv-jccg.reference | 189 +--- .../isdb/rt-jcouplings/deriv-jhahn.reference | 945 +++--------------- .../isdb/rt-jcouplings/deriv-jhan.reference | 693 ++----------- .../isdb/rt-jcouplings/deriv-jncg.reference | 189 +--- 6 files changed, 290 insertions(+), 1735 deletions(-) diff --git a/regtest/isdb/rt-jcouplings/COLVAR.reference b/regtest/isdb/rt-jcouplings/COLVAR.reference index 257e6287a..b20a3289f 100644 --- a/regtest/isdb/rt-jcouplings/COLVAR.reference +++ b/regtest/isdb/rt-jcouplings/COLVAR.reference @@ -1,7 +1,2 @@ #! FIELDS time jhan.j_0 jhan.j_1 jhan.j_2 jhan.j_3 jhan.j_4 jhahn.j_0 jhahn.j_1 jhahn.j_2 jhahn.j_3 jhahn.j_4 jhahn.j_5 jhahn.j_6 jccg.j_0 jncg.j_0 - 0.000000 -0.1652 -1.3392 -0.8407 -1.0040 -0.4584 5.6274 1.6060 1.4790 2.4450 2.0412 1.9476 1.4864 1.6907 0.3262 - 0.004000 -0.4316 -1.4846 -0.6968 -1.0248 -0.4884 9.2978 1.4935 1.5901 3.0153 2.1079 1.8960 1.5735 0.9543 0.5777 - 0.008000 -0.1650 -1.0562 -0.8768 -1.1161 -0.5053 5.1049 1.7282 1.8228 2.3212 1.6348 1.7013 1.6859 1.2376 0.5416 - 0.012000 -0.2030 -1.1211 -0.5016 -1.3651 -0.3044 7.0906 1.6890 1.6924 4.0043 1.9811 1.4810 2.1357 1.0597 0.7471 - 0.016000 -0.1712 -0.8696 -1.2677 -1.4925 -0.2898 6.1084 1.5346 2.3453 1.5066 3.2058 1.6041 2.2758 0.8731 0.6559 - 0.020000 -0.2616 -0.9495 -0.6123 -1.1157 -0.3685 2.5925 1.5065 2.0957 3.4108 1.4876 1.7022 1.6866 0.8834 0.6122 + 0.000000 -0.1847 -0.1836 -0.1856 -0.1844 -0.1855 4.0424 3.9824 4.0786 4.0124 4.0493 4.0527 4.0163 1.7641 0.8972 diff --git a/regtest/isdb/rt-jcouplings/config b/regtest/isdb/rt-jcouplings/config index 9fee0ffd0..bfc46cccd 100644 --- a/regtest/isdb/rt-jcouplings/config +++ b/regtest/isdb/rt-jcouplings/config @@ -1,4 +1,4 @@ plumed_needs="cregex" type=driver # this is to test a different name -arg="--plumed plumed.dat --trajectory-stride 2 --timestep 0.002 --mf_xtc trajectory.xtc" +arg="--plumed plumed.dat --mf_pdb peptide.pdb" diff --git a/regtest/isdb/rt-jcouplings/deriv-jccg.reference b/regtest/isdb/rt-jcouplings/deriv-jccg.reference index 20eca0875..20d8e1f8d 100644 --- a/regtest/isdb/rt-jcouplings/deriv-jccg.reference +++ b/regtest/isdb/rt-jcouplings/deriv-jccg.reference @@ -1,163 +1,28 @@ #! FIELDS time parameter jccg.j_0 - 0.000000 0 -7.11 - 0.000000 1 6.22 - 0.000000 2 2.72 - 0.000000 3 7.11 - 0.000000 4 -6.22 - 0.000000 5 -2.72 - 0.000000 6 4.46 - 0.000000 7 -2.41 - 0.000000 8 4.34 - 0.000000 9 -4.46 - 0.000000 10 2.41 - 0.000000 11 -4.34 - 0.000000 12 -2.71 - 0.000000 13 -0.43 - 0.000000 14 -10.36 - 0.000000 15 2.71 - 0.000000 16 0.43 - 0.000000 17 10.36 - 0.000000 18 -0.59 - 0.000000 19 0.24 - 0.000000 20 -0.86 - 0.000000 21 0.24 - 0.000000 22 0.01 - 0.000000 23 0.81 - 0.000000 24 -0.86 - 0.000000 25 0.81 - 0.000000 26 0.58 - 0.004000 0 -7.87 - 0.004000 1 6.05 - 0.004000 2 5.94 - 0.004000 3 7.87 - 0.004000 4 -6.05 - 0.004000 5 -5.94 - 0.004000 6 7.11 - 0.004000 7 -5.06 - 0.004000 8 1.74 - 0.004000 9 -7.11 - 0.004000 10 5.06 - 0.004000 11 -1.74 - 0.004000 12 -8.14 - 0.004000 13 5.45 - 0.004000 14 -8.03 - 0.004000 15 8.14 - 0.004000 16 -5.45 - 0.004000 17 8.03 - 0.004000 18 -0.99 - 0.004000 19 0.71 - 0.004000 20 -0.14 - 0.004000 21 0.71 - 0.004000 22 -0.51 - 0.004000 23 0.19 - 0.004000 24 -0.14 - 0.004000 25 0.19 - 0.004000 26 1.50 - 0.008000 0 -7.41 - 0.008000 1 8.22 - 0.008000 2 4.89 - 0.008000 3 7.41 - 0.008000 4 -8.22 - 0.008000 5 -4.89 - 0.008000 6 6.28 - 0.008000 7 -4.65 - 0.008000 8 3.83 - 0.008000 9 -6.28 - 0.008000 10 4.65 - 0.008000 11 -3.83 - 0.008000 12 -7.17 - 0.008000 13 3.43 - 0.008000 14 -10.84 - 0.008000 15 7.17 - 0.008000 16 -3.43 - 0.008000 17 10.84 - 0.008000 18 -0.94 - 0.008000 19 0.74 - 0.008000 20 -0.43 - 0.008000 21 0.74 - 0.008000 22 -0.44 - 0.008000 23 0.80 - 0.008000 24 -0.43 - 0.008000 25 0.80 - 0.008000 26 1.38 - 0.012000 0 -8.24 - 0.012000 1 6.67 - 0.012000 2 5.43 - 0.012000 3 8.24 - 0.012000 4 -6.67 - 0.012000 5 -5.43 - 0.012000 6 6.46 - 0.012000 7 -4.40 - 0.012000 8 2.13 - 0.012000 9 -6.46 - 0.012000 10 4.40 - 0.012000 11 -2.13 - 0.012000 12 -7.59 - 0.012000 13 4.30 - 0.012000 14 -9.15 - 0.012000 15 7.59 - 0.012000 16 -4.30 - 0.012000 17 9.15 - 0.012000 18 -1.05 - 0.012000 19 0.71 - 0.012000 20 -0.34 - 0.012000 21 0.71 - 0.012000 22 -0.46 - 0.012000 23 0.44 - 0.012000 24 -0.34 - 0.012000 25 0.44 - 0.012000 26 1.51 - 0.016000 0 -7.84 - 0.016000 1 5.08 - 0.016000 2 6.24 - 0.016000 3 7.84 - 0.016000 4 -5.08 - 0.016000 5 -6.24 - 0.016000 6 7.50 - 0.016000 7 -4.00 - 0.016000 8 0.04 - 0.016000 9 -7.50 - 0.016000 10 4.00 - 0.016000 11 -0.04 - 0.016000 12 -8.87 - 0.016000 13 3.84 - 0.016000 14 -6.29 - 0.016000 15 8.87 - 0.016000 16 -3.84 - 0.016000 17 6.29 - 0.016000 18 -1.10 - 0.016000 19 0.60 - 0.016000 20 0.10 - 0.016000 21 0.60 - 0.016000 22 -0.30 - 0.016000 23 0.15 - 0.016000 24 0.10 - 0.016000 25 0.15 - 0.016000 26 1.40 - 0.020000 0 -7.13 - 0.020000 1 6.14 - 0.020000 2 6.59 - 0.020000 3 7.13 - 0.020000 4 -6.14 - 0.020000 5 -6.59 - 0.020000 6 6.52 - 0.020000 7 -5.47 - 0.020000 8 -0.36 - 0.020000 9 -6.52 - 0.020000 10 5.47 - 0.020000 11 0.36 - 0.020000 12 -7.47 - 0.020000 13 6.10 - 0.020000 14 -6.19 - 0.020000 15 7.47 - 0.020000 16 -6.10 - 0.020000 17 6.19 - 0.020000 18 -0.84 - 0.020000 19 0.71 - 0.020000 20 0.06 - 0.020000 21 0.71 - 0.020000 22 -0.59 - 0.020000 23 -0.02 - 0.020000 24 0.06 - 0.020000 25 -0.02 - 0.020000 26 1.43 + 0.000000 0 -11.55 + 0.000000 1 15.17 + 0.000000 2 6.22 + 0.000000 3 11.55 + 0.000000 4 -15.17 + 0.000000 5 -6.22 + 0.000000 6 -5.32 + 0.000000 7 -8.44 + 0.000000 8 5.05 + 0.000000 9 5.32 + 0.000000 10 8.44 + 0.000000 11 -5.05 + 0.000000 12 17.60 + 0.000000 13 5.72 + 0.000000 14 -13.57 + 0.000000 15 -17.60 + 0.000000 16 -5.72 + 0.000000 17 13.57 + 0.000000 18 -1.53 + 0.000000 19 1.05 + 0.000000 20 0.96 + 0.000000 21 1.05 + 0.000000 22 2.08 + 0.000000 23 -1.06 + 0.000000 24 0.96 + 0.000000 25 -1.06 + 0.000000 26 -0.55 diff --git a/regtest/isdb/rt-jcouplings/deriv-jhahn.reference b/regtest/isdb/rt-jcouplings/deriv-jhahn.reference index 290596969..be080f245 100644 --- a/regtest/isdb/rt-jcouplings/deriv-jhahn.reference +++ b/regtest/isdb/rt-jcouplings/deriv-jhahn.reference @@ -1,811 +1,136 @@ #! FIELDS time parameter jhahn.j_0 jhahn.j_1 jhahn.j_2 jhahn.j_3 jhahn.j_4 jhahn.j_5 jhahn.j_6 - 0.000000 0 -47.83 0.00 0.00 0.00 0.00 0.00 0.00 - 0.000000 1 26.25 0.00 0.00 0.00 0.00 0.00 0.00 - 0.000000 2 -25.70 0.00 0.00 0.00 0.00 0.00 0.00 - 0.000000 3 47.83 0.00 0.00 0.00 0.00 0.00 0.00 - 0.000000 4 -26.25 0.00 0.00 0.00 0.00 0.00 0.00 - 0.000000 5 25.70 0.00 0.00 0.00 0.00 0.00 0.00 - 0.000000 6 -11.41 0.00 0.00 0.00 0.00 0.00 0.00 - 0.000000 7 1.20 0.00 0.00 0.00 0.00 0.00 0.00 - 0.000000 8 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 - 0.000000 9 11.41 0.00 0.00 0.00 0.00 0.00 0.00 - 0.000000 10 -1.20 0.00 0.00 0.00 0.00 0.00 0.00 - 0.000000 11 0.14 0.00 0.00 0.00 0.00 0.00 0.00 - 0.000000 12 62.74 0.00 0.00 0.00 0.00 0.00 0.00 - 0.000000 13 -22.97 0.00 0.00 0.00 0.00 0.00 0.00 - 0.000000 14 20.15 0.00 0.00 0.00 0.00 0.00 0.00 - 0.000000 15 -62.74 0.00 0.00 0.00 0.00 0.00 0.00 - 0.000000 16 22.97 0.00 0.00 0.00 0.00 0.00 0.00 - 0.000000 17 -20.15 0.00 0.00 0.00 0.00 0.00 0.00 - 0.000000 18 0.00 -0.78 0.00 0.00 0.00 0.00 0.00 - 0.000000 19 0.00 9.49 0.00 0.00 0.00 0.00 0.00 - 0.000000 20 0.00 -10.69 0.00 0.00 0.00 0.00 0.00 - 0.000000 21 0.00 0.78 0.00 0.00 0.00 0.00 0.00 - 0.000000 22 0.00 -9.49 0.00 0.00 0.00 0.00 0.00 - 0.000000 23 0.00 10.69 0.00 0.00 0.00 0.00 0.00 - 0.000000 24 0.00 1.79 0.00 0.00 0.00 0.00 0.00 - 0.000000 25 0.00 2.95 0.00 0.00 0.00 0.00 0.00 - 0.000000 26 0.00 1.09 0.00 0.00 0.00 0.00 0.00 - 0.000000 27 0.00 -1.79 0.00 0.00 0.00 0.00 0.00 - 0.000000 28 0.00 -2.95 0.00 0.00 0.00 0.00 0.00 - 0.000000 29 0.00 -1.09 0.00 0.00 0.00 0.00 0.00 - 0.000000 30 0.00 -3.37 0.00 0.00 0.00 0.00 0.00 - 0.000000 31 0.00 -14.76 0.00 0.00 0.00 0.00 0.00 - 0.000000 32 0.00 6.71 0.00 0.00 0.00 0.00 0.00 - 0.000000 33 0.00 3.37 0.00 0.00 0.00 0.00 0.00 - 0.000000 34 0.00 14.76 0.00 0.00 0.00 0.00 0.00 - 0.000000 35 0.00 -6.71 0.00 0.00 0.00 0.00 0.00 - 0.000000 36 0.00 0.00 0.18 0.00 0.00 0.00 0.00 - 0.000000 37 0.00 0.00 0.37 0.00 0.00 0.00 0.00 - 0.000000 38 0.00 0.00 0.28 0.00 0.00 0.00 0.00 - 0.000000 39 0.00 0.00 -0.18 0.00 0.00 0.00 0.00 - 0.000000 40 0.00 0.00 -0.37 0.00 0.00 0.00 0.00 - 0.000000 41 0.00 0.00 -0.28 0.00 0.00 0.00 0.00 - 0.000000 42 0.00 0.00 -0.10 0.00 0.00 0.00 0.00 - 0.000000 43 0.00 0.00 -0.28 0.00 0.00 0.00 0.00 - 0.000000 44 0.00 0.00 -0.29 0.00 0.00 0.00 0.00 - 0.000000 45 0.00 0.00 0.10 0.00 0.00 0.00 0.00 - 0.000000 46 0.00 0.00 0.28 0.00 0.00 0.00 0.00 - 0.000000 47 0.00 0.00 0.29 0.00 0.00 0.00 0.00 - 0.000000 48 0.00 0.00 0.05 0.00 0.00 0.00 0.00 - 0.000000 49 0.00 0.00 0.31 0.00 0.00 0.00 0.00 - 0.000000 50 0.00 0.00 0.44 0.00 0.00 0.00 0.00 - 0.000000 51 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 - 0.000000 52 0.00 0.00 -0.31 0.00 0.00 0.00 0.00 - 0.000000 53 0.00 0.00 -0.44 0.00 0.00 0.00 0.00 - 0.000000 54 0.00 0.00 0.00 25.21 0.00 0.00 0.00 - 0.000000 55 0.00 0.00 0.00 8.22 0.00 0.00 0.00 - 0.000000 56 0.00 0.00 0.00 -21.55 0.00 0.00 0.00 - 0.000000 57 0.00 0.00 0.00 -25.21 0.00 0.00 0.00 - 0.000000 58 0.00 0.00 0.00 -8.22 0.00 0.00 0.00 - 0.000000 59 0.00 0.00 0.00 21.55 0.00 0.00 0.00 - 0.000000 60 0.00 0.00 0.00 -20.46 0.00 0.00 0.00 - 0.000000 61 0.00 0.00 0.00 -7.27 0.00 0.00 0.00 - 0.000000 62 0.00 0.00 0.00 17.72 0.00 0.00 0.00 - 0.000000 63 0.00 0.00 0.00 20.46 0.00 0.00 0.00 - 0.000000 64 0.00 0.00 0.00 7.27 0.00 0.00 0.00 - 0.000000 65 0.00 0.00 0.00 -17.72 0.00 0.00 0.00 - 0.000000 66 0.00 0.00 0.00 28.35 0.00 0.00 0.00 - 0.000000 67 0.00 0.00 0.00 10.68 0.00 0.00 0.00 - 0.000000 68 0.00 0.00 0.00 -24.80 0.00 0.00 0.00 - 0.000000 69 0.00 0.00 0.00 -28.35 0.00 0.00 0.00 - 0.000000 70 0.00 0.00 0.00 -10.68 0.00 0.00 0.00 - 0.000000 71 0.00 0.00 0.00 24.80 0.00 0.00 0.00 - 0.000000 72 0.00 0.00 0.00 0.00 -22.38 0.00 0.00 - 0.000000 73 0.00 0.00 0.00 0.00 12.35 0.00 0.00 - 0.000000 74 0.00 0.00 0.00 0.00 8.10 0.00 0.00 - 0.000000 75 0.00 0.00 0.00 0.00 22.38 0.00 0.00 - 0.000000 76 0.00 0.00 0.00 0.00 -12.35 0.00 0.00 - 0.000000 77 0.00 0.00 0.00 0.00 -8.10 0.00 0.00 - 0.000000 78 0.00 0.00 0.00 0.00 4.80 0.00 0.00 - 0.000000 79 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 - 0.000000 80 0.00 0.00 0.00 0.00 6.19 0.00 0.00 - 0.000000 81 0.00 0.00 0.00 0.00 -4.80 0.00 0.00 - 0.000000 82 0.00 0.00 0.00 0.00 0.05 0.00 0.00 - 0.000000 83 0.00 0.00 0.00 0.00 -6.19 0.00 0.00 - 0.000000 84 0.00 0.00 0.00 0.00 5.73 0.00 0.00 - 0.000000 85 0.00 0.00 0.00 0.00 -11.30 0.00 0.00 - 0.000000 86 0.00 0.00 0.00 0.00 -26.85 0.00 0.00 - 0.000000 87 0.00 0.00 0.00 0.00 -5.73 0.00 0.00 - 0.000000 88 0.00 0.00 0.00 0.00 11.30 0.00 0.00 - 0.000000 89 0.00 0.00 0.00 0.00 26.85 0.00 0.00 - 0.000000 90 0.00 0.00 0.00 0.00 0.00 -20.11 0.00 - 0.000000 91 0.00 0.00 0.00 0.00 0.00 15.63 0.00 - 0.000000 92 0.00 0.00 0.00 0.00 0.00 -0.98 0.00 - 0.000000 93 0.00 0.00 0.00 0.00 0.00 20.11 0.00 - 0.000000 94 0.00 0.00 0.00 0.00 0.00 -15.63 0.00 - 0.000000 95 0.00 0.00 0.00 0.00 0.00 0.98 0.00 - 0.000000 96 0.00 0.00 0.00 0.00 0.00 18.53 0.00 - 0.000000 97 0.00 0.00 0.00 0.00 0.00 -12.17 0.00 - 0.000000 98 0.00 0.00 0.00 0.00 0.00 -0.23 0.00 - 0.000000 99 0.00 0.00 0.00 0.00 0.00 -18.53 0.00 - 0.000000 100 0.00 0.00 0.00 0.00 0.00 12.17 0.00 - 0.000000 101 0.00 0.00 0.00 0.00 0.00 0.23 0.00 - 0.000000 102 0.00 0.00 0.00 0.00 0.00 -25.47 0.00 - 0.000000 103 0.00 0.00 0.00 0.00 0.00 14.79 0.00 - 0.000000 104 0.00 0.00 0.00 0.00 0.00 1.32 0.00 - 0.000000 105 0.00 0.00 0.00 0.00 0.00 25.47 0.00 - 0.000000 106 0.00 0.00 0.00 0.00 0.00 -14.79 0.00 - 0.000000 107 0.00 0.00 0.00 0.00 0.00 -1.32 0.00 - 0.000000 108 0.00 0.00 0.00 0.00 0.00 0.00 -1.07 - 0.000000 109 0.00 0.00 0.00 0.00 0.00 0.00 -2.72 - 0.000000 110 0.00 0.00 0.00 0.00 0.00 0.00 1.37 - 0.000000 111 0.00 0.00 0.00 0.00 0.00 0.00 1.07 - 0.000000 112 0.00 0.00 0.00 0.00 0.00 0.00 2.72 - 0.000000 113 0.00 0.00 0.00 0.00 0.00 0.00 -1.37 - 0.000000 114 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 - 0.000000 115 0.00 0.00 0.00 0.00 0.00 0.00 0.10 - 0.000000 116 0.00 0.00 0.00 0.00 0.00 0.00 0.86 - 0.000000 117 0.00 0.00 0.00 0.00 0.00 0.00 0.01 - 0.000000 118 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 - 0.000000 119 0.00 0.00 0.00 0.00 0.00 0.00 -0.86 - 0.000000 120 0.00 0.00 0.00 0.00 0.00 0.00 0.74 - 0.000000 121 0.00 0.00 0.00 0.00 0.00 0.00 1.56 - 0.000000 122 0.00 0.00 0.00 0.00 0.00 0.00 -3.34 - 0.000000 123 0.00 0.00 0.00 0.00 0.00 0.00 -0.74 - 0.000000 124 0.00 0.00 0.00 0.00 0.00 0.00 -1.56 - 0.000000 125 0.00 0.00 0.00 0.00 0.00 0.00 3.34 - 0.000000 126 -0.74 -0.25 -0.01 0.06 0.58 0.25 -0.01 - 0.000000 127 0.98 -0.17 -0.00 0.09 0.59 -0.43 -0.01 - 0.000000 128 -1.08 -0.37 0.02 -0.08 2.57 0.13 0.10 - 0.000000 129 0.98 -0.17 -0.00 0.09 0.59 -0.43 -0.01 - 0.000000 130 0.20 0.37 0.01 -0.13 -0.62 -0.10 -0.00 - 0.000000 131 -0.35 -0.72 0.02 -0.01 -1.10 0.20 0.26 - 0.000000 132 -1.08 -0.37 0.02 -0.08 2.57 0.13 0.10 - 0.000000 133 -0.35 -0.72 0.02 -0.01 -1.10 0.20 0.26 - 0.000000 134 0.54 -0.13 0.00 0.06 0.04 -0.15 0.01 - 0.004000 0 -25.11 0.00 0.00 0.00 0.00 0.00 0.00 - 0.004000 1 9.33 0.00 0.00 0.00 0.00 0.00 0.00 - 0.004000 2 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0.00 0.00 0.00 0.00 0.00 - 0.004000 23 0.00 3.38 0.00 0.00 0.00 0.00 0.00 - 0.004000 24 0.00 0.66 0.00 0.00 0.00 0.00 0.00 - 0.004000 25 0.00 0.36 0.00 0.00 0.00 0.00 0.00 - 0.004000 26 0.00 0.87 0.00 0.00 0.00 0.00 0.00 - 0.004000 27 0.00 -0.66 0.00 0.00 0.00 0.00 0.00 - 0.004000 28 0.00 -0.36 0.00 0.00 0.00 0.00 0.00 - 0.004000 29 0.00 -0.87 0.00 0.00 0.00 0.00 0.00 - 0.004000 30 0.00 0.34 0.00 0.00 0.00 0.00 0.00 - 0.004000 31 0.00 -4.95 0.00 0.00 0.00 0.00 0.00 - 0.004000 32 0.00 1.66 0.00 0.00 0.00 0.00 0.00 - 0.004000 33 0.00 -0.34 0.00 0.00 0.00 0.00 0.00 - 0.004000 34 0.00 4.95 0.00 0.00 0.00 0.00 0.00 - 0.004000 35 0.00 -1.66 0.00 0.00 0.00 0.00 0.00 - 0.004000 36 0.00 0.00 -7.60 0.00 0.00 0.00 0.00 - 0.004000 37 0.00 0.00 -8.56 0.00 0.00 0.00 0.00 - 0.004000 38 0.00 0.00 -6.59 0.00 0.00 0.00 0.00 - 0.004000 39 0.00 0.00 7.60 0.00 0.00 0.00 0.00 - 0.004000 40 0.00 0.00 8.56 0.00 0.00 0.00 0.00 - 0.004000 41 0.00 0.00 6.59 0.00 0.00 0.00 0.00 - 0.004000 42 0.00 0.00 4.09 0.00 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+ 0.000000 122 0.00 0.00 0.00 0.00 0.00 0.00 -41.67 + 0.000000 123 0.00 0.00 0.00 0.00 0.00 0.00 21.61 + 0.000000 124 0.00 0.00 0.00 0.00 0.00 0.00 43.26 + 0.000000 125 0.00 0.00 0.00 0.00 0.00 0.00 41.67 + 0.000000 126 -0.00 -0.03 -0.01 -0.01 -0.00 0.01 0.00 + 0.000000 127 -0.00 0.03 -0.01 0.01 -0.00 -0.01 0.00 + 0.000000 128 -0.00 0.01 -0.01 0.00 -0.00 -0.00 0.00 + 0.000000 129 -0.00 0.03 -0.01 0.01 -0.00 -0.01 0.00 + 0.000000 130 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 + 0.000000 131 -0.01 0.02 -0.04 0.01 -0.02 -0.01 0.02 + 0.000000 132 -0.00 0.01 -0.01 0.00 -0.00 -0.00 0.00 + 0.000000 133 -0.01 0.02 -0.04 0.01 -0.02 -0.01 0.02 + 0.000000 134 0.00 0.02 0.00 0.01 0.00 -0.01 -0.00 diff --git a/regtest/isdb/rt-jcouplings/deriv-jhan.reference b/regtest/isdb/rt-jcouplings/deriv-jhan.reference index 11d747dc0..080eafc8e 100644 --- a/regtest/isdb/rt-jcouplings/deriv-jhan.reference +++ b/regtest/isdb/rt-jcouplings/deriv-jhan.reference @@ -1,595 +1,100 @@ #! FIELDS time parameter jhan.j_0 jhan.j_1 jhan.j_2 jhan.j_3 jhan.j_4 - 0.000000 0 0.32 0.00 0.00 0.00 0.00 - 0.000000 1 -0.17 0.00 0.00 0.00 0.00 - 0.000000 2 0.17 0.00 0.00 0.00 0.00 - 0.000000 3 -0.32 0.00 0.00 0.00 0.00 - 0.000000 4 0.17 0.00 0.00 0.00 0.00 - 0.000000 5 -0.17 0.00 0.00 0.00 0.00 - 0.000000 6 0.08 0.00 0.00 0.00 0.00 - 0.000000 7 -0.01 0.00 0.00 0.00 0.00 - 0.000000 8 0.00 0.00 0.00 0.00 0.00 - 0.000000 9 -0.08 0.00 0.00 0.00 0.00 - 0.000000 10 0.01 0.00 0.00 0.00 0.00 - 0.000000 11 -0.00 0.00 0.00 0.00 0.00 - 0.000000 12 -0.41 0.00 0.00 0.00 0.00 - 0.000000 13 0.15 0.00 0.00 0.00 0.00 - 0.000000 14 -0.13 0.00 0.00 0.00 0.00 - 0.000000 15 0.41 0.00 0.00 0.00 0.00 - 0.000000 16 -0.15 0.00 0.00 0.00 0.00 - 0.000000 17 0.13 0.00 0.00 0.00 0.00 - 0.000000 18 0.00 3.41 0.00 0.00 0.00 - 0.000000 19 0.00 6.80 0.00 0.00 0.00 - 0.000000 20 0.00 5.11 0.00 0.00 0.00 - 0.000000 21 0.00 -3.41 0.00 0.00 0.00 - 0.000000 22 0.00 -6.80 0.00 0.00 0.00 - 0.000000 23 0.00 -5.11 0.00 0.00 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0.000000 10 -0.14 0.00 0.00 0.00 0.00 + 0.000000 11 -0.14 0.00 0.00 0.00 0.00 + 0.000000 12 -0.70 0.00 0.00 0.00 0.00 + 0.000000 13 -1.35 0.00 0.00 0.00 0.00 + 0.000000 14 -1.32 0.00 0.00 0.00 0.00 + 0.000000 15 0.70 0.00 0.00 0.00 0.00 + 0.000000 16 1.35 0.00 0.00 0.00 0.00 + 0.000000 17 1.32 0.00 0.00 0.00 0.00 + 0.000000 18 0.00 0.57 0.00 0.00 0.00 + 0.000000 19 0.00 1.10 0.00 0.00 0.00 + 0.000000 20 0.00 1.09 0.00 0.00 0.00 + 0.000000 21 0.00 -0.57 0.00 0.00 0.00 + 0.000000 22 0.00 -1.10 0.00 0.00 0.00 + 0.000000 23 0.00 -1.09 0.00 0.00 0.00 + 0.000000 24 0.00 0.07 0.00 0.00 0.00 + 0.000000 25 0.00 0.15 0.00 0.00 0.00 + 0.000000 26 0.00 0.14 0.00 0.00 0.00 + 0.000000 27 0.00 -0.07 0.00 0.00 0.00 + 0.000000 28 0.00 -0.15 0.00 0.00 0.00 + 0.000000 29 0.00 -0.14 0.00 0.00 0.00 + 0.000000 30 0.00 -0.68 0.00 0.00 0.00 + 0.000000 31 0.00 -1.32 0.00 0.00 0.00 + 0.000000 32 0.00 -1.29 0.00 0.00 0.00 + 0.000000 33 0.00 0.68 0.00 0.00 0.00 + 0.000000 34 0.00 1.32 0.00 0.00 0.00 + 0.000000 35 0.00 1.29 0.00 0.00 0.00 + 0.000000 36 0.00 0.00 -0.59 0.00 0.00 + 0.000000 37 0.00 0.00 -1.16 0.00 0.00 + 0.000000 38 0.00 0.00 -1.13 0.00 0.00 + 0.000000 39 0.00 0.00 0.59 0.00 0.00 + 0.000000 40 0.00 0.00 1.16 0.00 0.00 + 0.000000 41 0.00 0.00 1.13 0.00 0.00 + 0.000000 42 0.00 0.00 -0.07 0.00 0.00 + 0.000000 43 0.00 0.00 -0.14 0.00 0.00 + 0.000000 44 0.00 0.00 -0.13 0.00 0.00 + 0.000000 45 0.00 0.00 0.07 0.00 0.00 + 0.000000 46 0.00 0.00 0.14 0.00 0.00 + 0.000000 47 0.00 0.00 0.13 0.00 0.00 + 0.000000 48 0.00 0.00 0.71 0.00 0.00 + 0.000000 49 0.00 0.00 1.38 0.00 0.00 + 0.000000 50 0.00 0.00 1.35 0.00 0.00 + 0.000000 51 0.00 0.00 -0.71 0.00 0.00 + 0.000000 52 0.00 0.00 -1.38 0.00 0.00 + 0.000000 53 0.00 0.00 -1.35 0.00 0.00 + 0.000000 54 0.00 0.00 0.00 -0.58 0.00 + 0.000000 55 0.00 0.00 0.00 -1.14 0.00 + 0.000000 56 0.00 0.00 0.00 -1.11 0.00 + 0.000000 57 0.00 0.00 0.00 0.58 0.00 + 0.000000 58 0.00 0.00 0.00 1.14 0.00 + 0.000000 59 0.00 0.00 0.00 1.11 0.00 + 0.000000 60 0.00 0.00 0.00 -0.07 0.00 + 0.000000 61 0.00 0.00 0.00 -0.13 0.00 + 0.000000 62 0.00 0.00 0.00 -0.13 0.00 + 0.000000 63 0.00 0.00 0.00 0.07 0.00 + 0.000000 64 0.00 0.00 0.00 0.13 0.00 + 0.000000 65 0.00 0.00 0.00 0.13 0.00 + 0.000000 66 0.00 0.00 0.00 0.68 0.00 + 0.000000 67 0.00 0.00 0.00 1.34 0.00 + 0.000000 68 0.00 0.00 0.00 1.30 0.00 + 0.000000 69 0.00 0.00 0.00 -0.68 0.00 + 0.000000 70 0.00 0.00 0.00 -1.34 0.00 + 0.000000 71 0.00 0.00 0.00 -1.30 0.00 + 0.000000 72 0.00 0.00 0.00 0.00 0.58 + 0.000000 73 0.00 0.00 0.00 0.00 1.17 + 0.000000 74 0.00 0.00 0.00 0.00 1.12 + 0.000000 75 0.00 0.00 0.00 0.00 -0.58 + 0.000000 76 0.00 0.00 0.00 0.00 -1.17 + 0.000000 77 0.00 0.00 0.00 0.00 -1.12 + 0.000000 78 0.00 0.00 0.00 0.00 0.07 + 0.000000 79 0.00 0.00 0.00 0.00 0.15 + 0.000000 80 0.00 0.00 0.00 0.00 0.14 + 0.000000 81 0.00 0.00 0.00 0.00 -0.07 + 0.000000 82 0.00 0.00 0.00 0.00 -0.15 + 0.000000 83 0.00 0.00 0.00 0.00 -0.14 + 0.000000 84 0.00 0.00 0.00 0.00 -0.69 + 0.000000 85 0.00 0.00 0.00 0.00 -1.39 + 0.000000 86 0.00 0.00 0.00 0.00 -1.34 + 0.000000 87 0.00 0.00 0.00 0.00 0.69 + 0.000000 88 0.00 0.00 0.00 0.00 1.39 + 0.000000 89 0.00 0.00 0.00 0.00 1.34 + 0.000000 90 -0.00 -0.00 -0.00 0.00 0.00 + 0.000000 91 -0.00 -0.00 0.00 -0.00 0.00 + 0.000000 92 -0.00 -0.00 0.00 -0.00 0.00 + 0.000000 93 -0.00 -0.00 0.00 -0.00 0.00 + 0.000000 94 0.00 0.00 0.00 -0.00 0.00 + 0.000000 95 -0.00 -0.00 0.00 -0.00 0.00 + 0.000000 96 -0.00 -0.00 0.00 -0.00 0.00 + 0.000000 97 -0.00 -0.00 0.00 -0.00 0.00 + 0.000000 98 0.00 0.00 0.00 -0.00 -0.00 diff --git a/regtest/isdb/rt-jcouplings/deriv-jncg.reference b/regtest/isdb/rt-jcouplings/deriv-jncg.reference index c1e845965..763e21c6e 100644 --- a/regtest/isdb/rt-jcouplings/deriv-jncg.reference +++ b/regtest/isdb/rt-jcouplings/deriv-jncg.reference @@ -1,163 +1,28 @@ #! FIELDS time parameter jncg.j_0 - 0.000000 0 0.23 - 0.000000 1 0.04 - 0.000000 2 0.89 - 0.000000 3 -0.23 - 0.000000 4 -0.04 - 0.000000 5 -0.89 - 0.000000 6 -0.10 - 0.000000 7 0.49 - 0.000000 8 -0.60 - 0.000000 9 0.10 - 0.000000 10 -0.49 - 0.000000 11 0.60 - 0.000000 12 -0.07 - 0.000000 13 -1.03 - 0.000000 14 0.22 - 0.000000 15 0.07 - 0.000000 16 1.03 - 0.000000 17 -0.22 - 0.000000 18 0.00 - 0.000000 19 0.03 - 0.000000 20 0.00 - 0.000000 21 0.03 - 0.000000 22 0.03 - 0.000000 23 0.11 - 0.000000 24 0.00 - 0.000000 25 0.11 - 0.000000 26 -0.03 - 0.004000 0 -4.33 - 0.004000 1 2.90 - 0.004000 2 -4.28 - 0.004000 3 4.33 - 0.004000 4 -2.90 - 0.004000 5 4.28 - 0.004000 6 3.25 - 0.004000 7 -5.80 - 0.004000 8 2.82 - 0.004000 9 -3.25 - 0.004000 10 5.80 - 0.004000 11 -2.82 - 0.004000 12 -1.74 - 0.004000 13 7.84 - 0.004000 14 -1.00 - 0.004000 15 1.74 - 0.004000 16 -7.84 - 0.004000 17 1.00 - 0.004000 18 -0.02 - 0.004000 19 -0.47 - 0.004000 20 -0.07 - 0.004000 21 -0.47 - 0.004000 22 0.14 - 0.004000 23 -0.48 - 0.004000 24 -0.07 - 0.004000 25 -0.48 - 0.004000 26 -0.12 - 0.008000 0 -3.47 - 0.008000 1 1.66 - 0.008000 2 -5.25 - 0.008000 3 3.47 - 0.008000 4 -1.66 - 0.008000 5 5.25 - 0.008000 6 2.23 - 0.008000 7 -4.67 - 0.008000 8 4.44 - 0.008000 9 -2.23 - 0.008000 10 4.67 - 0.008000 11 -4.44 - 0.008000 12 -0.70 - 0.008000 13 7.09 - 0.008000 14 -3.08 - 0.008000 15 0.70 - 0.008000 16 -7.09 - 0.008000 17 3.08 - 0.008000 18 -0.08 - 0.008000 19 -0.40 - 0.008000 20 0.00 - 0.008000 21 -0.40 - 0.008000 22 -0.08 - 0.008000 23 -0.53 - 0.008000 24 0.00 - 0.008000 25 -0.53 - 0.008000 26 0.16 - 0.012000 0 -4.23 - 0.012000 1 2.40 - 0.012000 2 -5.10 - 0.012000 3 4.23 - 0.012000 4 -2.40 - 0.012000 5 5.10 - 0.012000 6 3.32 - 0.012000 7 -5.19 - 0.012000 8 4.31 - 0.012000 9 -3.32 - 0.012000 10 5.19 - 0.012000 11 -4.31 - 0.012000 12 -2.50 - 0.012000 13 7.58 - 0.012000 14 -3.58 - 0.012000 15 2.50 - 0.012000 16 -7.58 - 0.012000 17 3.58 - 0.012000 18 0.01 - 0.012000 19 -0.40 - 0.012000 20 0.05 - 0.012000 21 -0.40 - 0.012000 22 -0.11 - 0.012000 23 -0.45 - 0.012000 24 0.05 - 0.012000 25 -0.45 - 0.012000 26 0.10 - 0.016000 0 -5.34 - 0.016000 1 2.31 - 0.016000 2 -3.79 - 0.016000 3 5.34 - 0.016000 4 -2.31 - 0.016000 5 3.79 - 0.016000 6 4.52 - 0.016000 7 -5.95 - 0.016000 8 2.77 - 0.016000 9 -4.52 - 0.016000 10 5.95 - 0.016000 11 -2.77 - 0.016000 12 -3.49 - 0.016000 13 8.30 - 0.016000 14 -1.74 - 0.016000 15 3.49 - 0.016000 16 -8.30 - 0.016000 17 1.74 - 0.016000 18 0.09 - 0.016000 19 -0.53 - 0.016000 20 0.01 - 0.016000 21 -0.53 - 0.016000 22 -0.06 - 0.016000 23 -0.41 - 0.016000 24 0.01 - 0.016000 25 -0.41 - 0.016000 26 -0.03 - 0.020000 0 -4.34 - 0.020000 1 3.54 - 0.020000 2 -3.60 - 0.020000 3 4.34 - 0.020000 4 -3.54 - 0.020000 5 3.60 - 0.020000 6 2.58 - 0.020000 7 -6.36 - 0.020000 8 2.07 - 0.020000 9 -2.58 - 0.020000 10 6.36 - 0.020000 11 -2.07 - 0.020000 12 -1.16 - 0.020000 13 8.59 - 0.020000 14 -0.83 - 0.020000 15 1.16 - 0.020000 16 -8.59 - 0.020000 17 0.83 - 0.020000 18 -0.15 - 0.020000 19 -0.48 - 0.020000 20 -0.13 - 0.020000 21 -0.48 - 0.020000 22 0.26 - 0.020000 23 -0.40 - 0.020000 24 -0.13 - 0.020000 25 -0.40 - 0.020000 26 -0.12 + 0.000000 0 -9.23 + 0.000000 1 -3.00 + 0.000000 2 7.11 + 0.000000 3 9.23 + 0.000000 4 3.00 + 0.000000 5 -7.11 + 0.000000 6 -0.07 + 0.000000 7 -3.35 + 0.000000 8 -6.43 + 0.000000 9 0.07 + 0.000000 10 3.35 + 0.000000 11 6.43 + 0.000000 12 9.20 + 0.000000 13 9.03 + 0.000000 14 4.68 + 0.000000 15 -9.20 + 0.000000 16 -9.03 + 0.000000 17 -4.68 + 0.000000 18 0.92 + 0.000000 19 0.64 + 0.000000 20 -0.05 + 0.000000 21 0.64 + 0.000000 22 0.16 + 0.000000 23 -0.59 + 0.000000 24 -0.05 + 0.000000 25 -0.59 + 0.000000 26 -1.08 -- GitLab